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3-[3-(trifluoromethyl)phenyl]propan-1-ol
3-[3-(trifluoromethyl)phenyl]propan-1-ol ID: AN-3513
CAS:78573-45-2
Supplier:AN PharmaTech Co Ltd

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SMILES:FC(F)(F)c1cc(CCCO)ccc1	18755618
FORMULA: C10H11F3O
MASS: 204.1889
EXACT MASS: 204.0761996
INTERATOMIC DISTANCES

              F   1      F   2      F   3      O   4      C   5      C   6
              ------------------------------------------------------------------
   F   1    0.0000 
   F   2    1.4142     0.0000 
   F   3    1.4142     2.0000     0.0000 
   O   4    7.0000     6.5724     5.7275     0.0000 
   C   5    4.3589     4.0576     3.0880     2.6458     0.0000 
   C   6    3.6055     3.1196     2.5036     3.4641     1.0000     0.0000 
   C   7    5.2915     4.8439     4.0664     1.7321     1.0000     1.7320 
   C   8    2.6457     2.3942     1.5060     4.3589     1.7320     1.0000 
   C   9    2.0000     1.4142     1.4142     5.1962     2.6457     1.7320 
   C  10    4.0000     3.1623     3.1623     3.6056     1.7320     1.0000 
   C  11    6.0828     5.7616     4.7753     1.0000     1.7321     2.6458 
   C  12    2.6457     1.5060     2.3942     5.2915     2.9999     2.0000 
   C  13    3.6055     2.5036     3.1196     4.5826     2.6457     1.7320 
   C  14    1.0000     1.0000     1.0000     6.0828     3.4641     2.6457 
   H  15    3.9317     3.8094     2.5952     3.1512     0.6200     1.0813 
   H  16    4.7287     4.5641     3.3853     2.4059     0.6200     1.5968 
   H  17    5.7858     5.2298     4.6120     1.4156     1.5967     2.1829 
   H  18    5.0192     4.4329     3.8942     2.1829     1.0812     1.4155 
   H  19    2.6009     2.6815     1.2564     4.4726     1.8397     1.4158 
   H  20    4.6200     3.7556     3.7556     3.2069     1.8396     1.4158 
   H  21    5.6637     5.4647     4.3154     1.5967     1.4156     2.4059 
   H  22    6.4608     6.2404     5.1097     1.0812     2.1829     3.1512 
   H  23    2.6009     1.2564     2.6815     5.8809     3.6200     2.6200 
   H  24    4.0601     2.8388     3.6974     4.8213     3.1408     2.2901 
   H  25    7.4970     7.1312     6.1899     0.6200     3.1408     4.0130 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.6457     0.0000 
   C   9    3.4641     1.0000     0.0000 
   C  10    2.0000     1.7320     2.0000     0.0000 
   C  11    1.0001     3.4641     4.3589     3.0000     0.0000 
   C  12    3.6055     1.7320     1.0000     1.7320     4.5826     0.0000 
   C  13    2.9999     2.0000     1.7320     1.0000     4.0000     1.0000 
   C  14    4.3589     1.7320     1.0000     3.0000     5.1962     1.7320 
   H  15    1.5967     1.4156     2.4059     2.0295     2.1829     2.9561 
   H  16    1.0812     2.1829     3.1512     2.3451     1.4155     3.5888 
   H  17    0.6200     3.1512     3.8917     2.1943     1.0813     3.8981 
   H  18    0.6199     2.4059     3.1021     1.4332     1.5968     3.1102 
   H  19    2.8292     0.6201     1.4158     2.2901     3.5191     2.2901 
   H  20    1.7732     2.2901     2.6200     0.6200     2.7431     2.2901 
   H  21    1.0813     3.1022     4.0507     2.9561     0.6200     4.3997 
   H  22    1.5968     3.8917     4.8281     3.5888     0.6199     5.1245 
   H  23    4.2100     2.2901     1.4158     2.2901     5.1928     0.6201 
   H  24    3.3533     2.6200     2.2901     1.4158     4.3434     1.4158 
   H  25    2.2901     4.8708     5.7415     4.2100     1.4158     5.8808 

              C  13      C  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.6457     0.0000 
   H  15    2.8113     3.1022     0.0000 
   H  16    3.2656     3.8917     0.7971     0.0000 
   H  17    3.1671     4.8281     2.2063     1.6888     0.0000 
   H  18    2.4267     4.0506     1.6888     1.4514     0.7971     0.0000 
   H  19    2.6200     1.8397     1.3414     2.1355     3.3946     2.7169 
   H  20    1.4158     3.6200     2.2860     2.3980     1.7992     1.1541 
   H  21    3.9399     4.8211     1.7320     0.9350     1.4515     1.6888 
   H  22    4.5875     5.6148     2.5291     1.7320     1.6888     2.2063 
   H  23    1.4158     1.8397     3.5651     4.2080     4.4781     3.6980 
   H  24    0.6201     3.1408     3.3700     3.7574     3.4185     2.7467 
   H  25    5.1927     6.6018     3.5955     2.8161     2.0285     2.7806 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    2.8059     0.0000 
   H  21    3.0690     2.8258     0.0000 
   H  22    3.8653     3.3572     0.7971     0.0000 
   H  23    2.8060     2.8059     5.0189     5.7400     0.0000 
   H  24    3.2401     1.6200     4.3562     4.9496     1.6200     0.0000 
   H  25    4.9340     3.8242     1.9203     1.2046     6.4759     5.4400 

              H  25
              -----------
   H  25    0.0000 



ATOMIC CHARGES
   F   1   -0.1659025921
   F   2   -0.1659025921
   F   3   -0.1659025921
   O   4   -0.3949964802
   C   5   -0.0255978935
   C   6   -0.0467538729
   C   7   -0.0257313174
   C   8   -0.0469336329
   C   9    0.0550672562
   C  10   -0.0585484019
   C  11    0.0445024792
   C  12   -0.0501021876
   C  13   -0.0609716957
   C  14    0.4174292464
   H  15    0.0313883308
   H  16    0.0313883308
   H  17    0.0290372334
   H  18    0.0290372334
   H  19    0.0625750973
   H  20    0.0620290199
   H  21    0.0557056622
   H  22    0.0557056622
   H  23    0.0623041876
   H  24    0.0617781256
   H  25    0.2093953935


BOND ANGLES
  11    4   25   C3   O3   HO    120.002
   6    5    7  Car   C3   C3    120.001
   6    5   15  Car   C3   HC     80.004
   6    5   16  Car   C3   HC    160.002
   7    5   15   C3   C3   HC    159.996
   7    5   16   C3   C3   HC     79.997
  15    5   16   HC   C3   HC     79.999
   5    6    8   C3  Car  Car    120.001
   5    6   10   C3  Car  Car    119.999
   8    6   10  Car  Car  Car    120.001
   5    7   11   C3   C3   C3    119.998
   5    7   17   C3   C3   HC    160.004
   5    7   18   C3   C3   HC     79.995
  11    7   17   C3   C3   HC     79.998
  11    7   18   C3   C3   HC    160.007
  17    7   18   HC   C3   HC     80.009
   6    8    9  Car  Car  Car    120.001
   6    8   19  Car  Car   HC    119.997
   9    8   19  Car  Car   HC    120.002
   8    9   12  Car  Car  Car    119.999
   8    9   14  Car  Car   C3    120.001
  12    9   14  Car  Car   C3    120.001
   6   10   13  Car  Car  Car    119.999
   6   10   20  Car  Car   HC    120.001
  13   10   20  Car  Car   HC    120.001
   4   11    7   O3   C3   C3    119.998
   4   11   21   O3   C3   HC    160.004
   4   11   22   O3   C3   HC     79.995
   7   11   21   C3   C3   HC     79.998
   7   11   22   C3   C3   HC    160.007
  21   11   22   HC   C3   HC     80.009
   9   12   13  Car  Car  Car    120.001
   9   12   23  Car  Car   HC    120.002
  13   12   23  Car  Car   HC    119.997
  10   13   12  Car  Car  Car    120.001
  10   13   24  Car  Car   HC    120.002
  12   13   24  Car  Car   HC    119.997
   1   14    2    F   C3    F     90.000
   1   14    3    F   C3    F     90.000
   1   14    9    F   C3  Car    179.974
   2   14    3    F   C3    F    179.974
   2   14    9    F   C3  Car     90.000
   3   14    9    F   C3  Car     90.000


TORSION ANGLES
  25    4   11    7    179.974
  25    4   11   21      0.026
  25    4   11   22      0.026
   7    5    6    8    179.974
   7    5    6   10      0.026
  15    5    6    8      0.026
  15    5    6   10    179.974
  16    5    6    8      0.026
  16    5    6   10    179.974
   6    5    7   11    179.974
   6    5    7   17      0.026
   6    5    7   18      0.026
  15    5    7   11      0.026
  15    5    7   17    179.974
  15    5    7   18    179.974
  16    5    7   11      0.026
  16    5    7   17    179.974
  16    5    7   18    179.974
   5    6    8    9    179.974
   5    6    8   19      0.026
  10    6    8    9      0.026
  10    6    8   19    179.974
   5    6   10   13    179.974
   5    6   10   20      0.026
   8    6   10   13      0.026
   8    6   10   20    179.974
   5    7   11    4    179.974
   5    7   11   21      0.026
   5    7   11   22      0.026
  17    7   11    4      0.026
  17    7   11   21    179.974
  17    7   11   22    179.974
  18    7   11    4      0.026
  18    7   11   21    179.974
  18    7   11   22    179.974
   6    8    9   12      0.026
   6    8    9   14    179.974
  19    8    9   12    179.974
  19    8    9   14      0.026
   8    9   12   13      0.026
   8    9   12   23    179.974
  14    9   12   13    179.974
  14    9   12   23      0.026
   8    9   14    1    180.000
   8    9   14    2    179.974
   8    9   14    3      0.026
  12    9   14    1    180.000
  12    9   14    2      0.026
  12    9   14    3    179.974
   6   10   13   12      0.026
   6   10   13   24    179.974
  20   10   13   12    179.974
  20   10   13   24      0.026
   9   12   13   10      0.026
   9   12   13   24    179.974
  23   12   13   10    179.974
  23   12   13   24      0.026